71296109
  -OEChem-05132409482D

 50 52  0     1  0  0  0  0  0999 V2000
    6.0010   -3.6270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -4.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.6520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -4.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -4.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -4.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -3.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 28  1  0  0  0  0
  7 50  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgQQSAAADDzl2AazBoPAAgKoAiFSNHLCAAEgIAAJiIHODIiKdj6C2ROUcAhu9xOYmAeV0AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,1-dioxothiazinan-2-yl)-5-hydroxy-N-[(4-hydroxyphenyl)methyl]-1-methyl-6-oxo-4,5-dihydropyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,1-dioxo-2-thiazinanyl)-5-hydroxy-N-[(4-hydroxyphenyl)methyl]-1-methyl-6-oxo-4,5-dihydropyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,1-dioxothiazinan-2-yl)-5-hydroxy-<I>N</I>-[(4-hydroxyphenyl)methyl]-1-methyl-6-oxo-4,5-dihydropyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(1,1-dioxothiazinan-2-yl)-5-hydroxy-N-[(4-hydroxyphenyl)methyl]-1-methyl-6-oxo-4,5-dihydropyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxidanyl-6-oxidanylidene-4,5-dihydropyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,1-diketothiazinan-2-yl)-5-hydroxy-N-(4-hydroxybenzyl)-6-keto-1-methyl-4,5-dihydropyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O6S/c1-20-16(25)14(23)13(15(24)18-10-11-4-6-12(22)7-5-11)19-17(20)21-8-2-3-9-28(21,26)27/h4-7,13-14,22-23H,2-3,8-10H2,1H3,(H,18,24)

> <PUBCHEM_IUPAC_INCHIKEY>
CQXVGIMAFCKTEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
410.12600561

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C(C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.12600561

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  20  3
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
18  4  3

$$$$